Ligand profile

ZINC95866544

Virtual-screening candidate from ZINC.

Bound to: VK055_5134 — alpha/beta hydrolase family protein

Via homolog UniProt P82597 Formula C₂₄H₄₈O₆
Tanimoto 0.88
Mol. weight 432.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95866544
UniProt (similar protein)
P82597
Tanimoto
0.875
Target protein
VK055_5134

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.64 Da
LogP (Crippen) 4.52
H-bond donors 3
H-bond acceptors 6
TPSA 96.22 Ų
Rotatable bonds 23
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.96
Formula C₂₄H₄₈O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 96.2
  • −1 ≤ LogP ≤ 5 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.6
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)CO
InChI 
InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3/t22-,23-/m0/s1
InChIKey 
DUUKZBGYNMHUHO-GOTSBHOMSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
1QW
Homolog
P82597

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5134.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)